Input 08-benzene_supercell.01-gs.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 4.700000000000000e+01 | 4.700000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Dipole x | -4.353800000000000e-12 | 6.727400000000000e-13 | 6.610000000000000e-12 | -5.026540000000001e-12 | PASS |
| Dipole y | -1.490420000000000e-12 | 6.211499999999999e-13 | 5.850000000000000e-12 | -2.111570000000000e-12 | PASS |
| Dipole z | 1.447470000000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-12 | 1.447470000000000e-13 | PASS |
| Total energy | -3.707744601000000e+01 | -3.707744601000000e+01 | 1.850000000000000e-07 | -7.105427357601002e-15 | PASS |
| Eigenvalues sum | -1.091253425000000e+01 | -1.091253425000000e+01 | 5.460000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 3.146027821000000e+01 | 3.146027821000000e+01 | 1.570000000000000e-09 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.117457257000000e+01 | -1.117457257000000e+01 | 5.590000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.626428490000000e+00 | -1.626428490000000e+00 | 8.129999999999999e-08 | 2.220446049250313e-16 | PASS |
| Kinetic energy | 3.012925840000000e+01 | 3.012925840000000e+01 | 1.510000000000000e-06 | 3.552713678800501e-15 | PASS |
| External energy | -8.722567671000000e+01 | -8.722567671000000e+01 | 4.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -7.515130000000000e-01 | -7.515360000000000e-01 | 3.760000000000000e-05 | 2.299999999999525e-05 | PASS |
| Eigenvalue 2 | -6.430770000000000e-01 | -6.430790000000000e-01 | 3.220000000000000e-05 | 1.999999999946489e-06 | PASS |
| Eigenvalue 3 | -5.641210000000000e-01 | -5.641240000000000e-01 | 2.820000000000000e-05 | 2.999999999975245e-06 | PASS |
| Eigenvalue 4 | -5.571340000000000e-01 | -5.572600000000000e-01 | 2.790000000000000e-04 | 1.259999999999595e-04 | PASS |
| Eigenvalue 5 | -4.874500000000000e-01 | -4.874270000000000e-01 | 2.440000000000000e-05 | -2.299999999999525e-05 | PASS |
| Eigenvalue 6 | -4.233330000000000e-01 | -4.233340000000000e-01 | 2.120000000000000e-05 | 9.999999999732445e-07 | PASS |
| Eigenvalue 7 | -4.037220000000000e-01 | -4.037140000000000e-01 | 2.020000000000000e-05 | -8.000000000008001e-06 | PASS |
| Eigenvalue 8 | -3.167310000000000e-01 | -3.167290000000000e-01 | 1.580000000000000e-05 | -2.000000000002000e-06 | PASS |
| Eigenvalue 9 | -3.140720000000000e-01 | -3.140710000000000e-01 | 1.570000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 10 | -2.550730000000000e-01 | -2.550720000000000e-01 | 1.280000000000000e-05 | -9.999999999732445e-07 | PASS |
| Eigenvalue 11 | -2.153840000000000e-01 | -2.153820000000000e-01 | 1.080000000000000e-05 | -2.000000000002000e-06 | PASS |
| Eigenvalue 12 | -1.359660000000000e-01 | -1.359630000000000e-01 | 6.800000000000000e-06 | -3.000000000003000e-06 | PASS |
| Eigenvalue 13 | -1.346410000000000e-01 | -1.346390000000000e-01 | 6.730000000000000e-06 | -2.000000000002000e-06 | PASS |
| Eigenvalue 14 | -1.340700000000000e-01 | -1.340680000000000e-01 | 6.700000000000000e-06 | -2.000000000002000e-06 | PASS |
| Eigenvalue 15 | -1.199780000000000e-01 | -1.199770000000000e-01 | 6.000000000000000e-06 | -1.000000000001000e-06 | PASS |
| Eigenvalue 16 | 3.892000000000000e-03 | 3.892000000000000e-03 | 1.950000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | 5.302300000000000e-02 | 5.301800000000000e-02 | 2.650000000000000e-05 | 4.999999999998062e-06 | PASS |
| Eigenvalue 18 | 5.915800000000000e-02 | 5.916100000000000e-02 | 2.960000000000000e-05 | -2.999999999996061e-06 | PASS |